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CHEMBRIDGE-ZINC05009855

 MMsINC code: MMs00825860
Type: Neutral
Formula: C16H18N2O4
SMILES:   Oc1cc([N+](=O)[O-])ccc1NC(=O)C1C2C1CCC=CCC2
InChI:   InChI=1/C16H18N2O4/c19-14-9-10(18(21)22)7-8-13(14)17-16(20)15-11-5-3-1-2-4-6-12(11)15/h1-2,7-9,11-12,15,19H,3-6H2,(H,17,20)/b2-1-/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -4.14907  SlogP: 3.2313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623916  Sterimol/B1: 2.90266  Sterimol/B2: 3.08768  Sterimol/B3: 4.10088
  Sterimol/B4: 5.87456  Sterimol/L: 16.3249 
 
 Surface and Volume Properties
  Accessible surface: 523.769  Positive charged surface: 308.75  Negative charged surface: 215.019  Volume: 279
  Hydrophobic surface: 342.382  Hydrophilic surface: 181.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.